2-methoxy-4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine

• ChemBase编号: 800739
• 分子式: C12H19BN2O3
• 平均质量: 250.10186
• 单一同位素质量: 250.14887288
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1ccnc(n1)OC
• Canonical SMILES: COc1nccc(n1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H19BN2O3/c1-11(2)12(3,4)18-13(17-11)8-9-6-7-14-10(15-9)16-5/h6-7H,8H2,1-5H3
• InChIKey: OTSZBROQHLPVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine
• IUPAC传统名: 2-methoxy-4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine
• 别名: 2-[(2-METHOXYPYRIMIDIN-4-YL)METHYL]-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4299927
• LogD (pH = 7.4): 2.4299998
• Log P: 2.43
• 摩尔折射率: 63.0994 cm^3
• 极化性: 26.604198 Å^3
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%